Materials Data on NaMn2O4 by Materials Project

Abstract

NaMn2O4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.68 Å. There are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.28 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONa2Mn3 square pyramids, corners with two equivalent ONa2Mn3 trigonal bipyramids, a cornercorner with one ONaMn3 trigonal pyramid, an edgeedge with one ONa3Mn3 octahedra, an edgeedge with one ONa2Mn3 square pyramid, and an edgeedge with one ONaMn3 trigonal pyramid. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with six ONa2Mn3 square pyramids, a cornercorner with one ONaMn3 trigonal pyramid, an edgeedge with one ONa3Mn3 octahedra, an edgeedge with one ONa2Mn3 trigonal bipyramid, and an edgeedge with one ONaMn3 trigonal pyramid. In the third O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 trigonal bipyramids that share corners with three equivalent ONa2Mn3 square pyramids, corners with two equivalent ONaMn3 trigonal pyramids, an edgeedge with one ONa3Mn3 octahedra, edges with four ONa2Mn3 square pyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form ONa2Mn3 square pyramids that share corners with three equivalent ONa3Mn3 octahedra, corners with two equivalent ONaMn3 trigonal pyramids, edges with three ONa2Mn3 square pyramids, edges with two equivalent ONa2Mn3 trigonal bipyramids, and an edgeedge with one ONaMn3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three equivalent ONa2Mn3 trigonal bipyramids, corners with two ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, and edges with three ONa2Mn3 square pyramids. In the tenth O2- site, O2- is bonded to three Na1+ and three Mn+3.50+ atoms to form distorted ONa3Mn3 octahedra that share corners with three equivalent ONa2Mn3 square pyramids, edges with six ONa2Mn3 square pyramids, an edgeedge with one ONa2Mn3 trigonal bipyramid, and edges with two ONaMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, edges with three ONa2Mn3 square pyramids, and an edgeedge with one ONa2Mn3 trigonal bipyramid. In the twelfth O2- site, O2- is bonded to two Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with two ONa2Mn3 square pyramids, corners with three ONaMn3 trigonal pyramids, edges with two equivalent ONa3Mn3 octahedra, edges with three ONa2Mn3 square pyramids, and an edgeedge with one ONa2Mn3 trigonal bipyramid.